Angiotensin converting enzyme inhibitors from medicinal plants: a molecular docking and dynamic simulation approach

Abstract Angiotensin converting enzyme (ACE) is a key enzyme and mediator in the aetiology of high blood pressure (HBP) and hypertension. As one of the leading cause of untimely death worldwide, there is a lot of research and studies on the management and treatment of hypertension. The usage of medicinal plants in the management of hypertension as alternative to synthetic allopathic drugs is a common practice in folkloric and traditional medicine. Therefore, this study was aimed to investigate the ACE inhibitory activity of some medicinal plants which are commonly used in the treatment of HBP in southwestern part of Nigeria using extensive in-silico approach. Compounds identified in the plants through GC–MS technique, together with Lisinopril were docked against ACE protein. It was observed that only 40 of the compounds had binding affinity ≥ − 6.8 kcal/mol which was demonstrated by the standard drug (lisinopril). Interaction between the compounds and ACE was via conventional hydrogen, carbon hydrogen, alkyl, pi-alkyl, pi-carbon, and Van Der Wall bonds among others. Most of these compounds exhibited drug like properties, without violating majority of the physicochemical descriptors and Lipinski rule of 5. The ADMET evaluation revealed that only 2 compounds (cyclopentadecanone and oxacycloheptadecan-2-one) which were identified in Bacopa florinbunda plant were predicted non-toxic and thus were subjected to molecular dynamics and simulation with ACE. From the molecular dynamics and mechanics analysis, both cyclopentadecanone and oxacycloheptadecan-2-one showed high stability and inhibitory potentials when bound to ACE. Oxacycloheptadecan-2-one was more stable than lisinopril and cyclopentadecanone in the ligand–ACE complex; we therefore suggested its experimental and clinical validation as drug candidates for the treatment of hypertension..

Medienart:

E-Artikel

Erscheinungsjahr:

2022

Erschienen:

2022

Enthalten in:

Zur Gesamtaufnahme - volume:10

Enthalten in:

In Silico Pharmacology - 10(2022), 1 vom: 13. Okt.

Sprache:

Englisch

Beteiligte Personen:

Fadahunsi, Olumide Samuel [VerfasserIn]
Olorunnisola, Olubukola Sinbad [VerfasserIn]
Adegbola, Peter Ifeoluwa [VerfasserIn]
Subair, Temitayo I. [VerfasserIn]
Elegbeleye, Oluwabamise Emmanuel [VerfasserIn]

Links:

Volltext [lizenzpflichtig]

BKL:

44.38 / Pharmakologie / Pharmakologie

Themen:

Angiotensin converting enzyme (ACE) inhibitors
Dynamics
Hypertension
In-silico
Medicinal plants
Molecular docking
Simulation

Anmerkungen:

© The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

doi:

10.1007/s40203-022-00135-z

funding:

Förderinstitution / Projekttitel:

PPN (Katalog-ID):

OLC2132375119

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